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Crystal Structure Search with Random Relaxations Using Graph Networks


Dec 08, 2020
Gowoon Cheon, Lusann Yang, Kevin McCloskey, Evan J. Reed, Ekin D. Cubuk

* Removed citations from the abstract, paper content is unchanged 

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Machine learning on DNA-encoded libraries: A new paradigm for hit-finding


Jan 31, 2020
Kevin McCloskey, Eric A. Sigel, Steven Kearnes, Ling Xue, Xia Tian, Dennis Moccia, Diana Gikunju, Sana Bazzaz, Betty Chan, Matthew A. Clark, John W. Cuozzo, Marie-Aude Guié, John P. Guilinger, Christelle Huguet, Christopher D. Hupp, Anthony D. Keefe, Christopher J. Mulhern, Ying Zhang, Patrick Riley


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Using Attribution to Decode Dataset Bias in Neural Network Models for Chemistry


Nov 29, 2018
Kevin McCloskey, Ankur Taly, Federico Monti, Michael P. Brenner, Lucy Colwell


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Molecular Graph Convolutions: Moving Beyond Fingerprints


Aug 18, 2016
Steven Kearnes, Kevin McCloskey, Marc Berndl, Vijay Pande, Patrick Riley

* J Comput Aided Mol Des (2016) 
* See "Version information" section 

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